Crystalline hydrates of calix[4]arene-para-sulfonic acid with n (n = 6–16) water molecules: a structure modeling
- Authors: Zyubina T.S.1, Shmygleva L.V.1, Pisarev R.V.1, Zyubin A.S.1, Pisareva A.V.1, Dobrovolsky Y.A.1, Volokhov V.M.1
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Affiliations:
- Institute of Problems of Chemical Physics, Russian Academy of Sciences
- Issue: Vol 66, No 1 (2017)
- Pages: 62-69
- Section: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/239798
- DOI: https://doi.org/10.1007/s11172-017-1700-4
- ID: 239798
Cite item
Abstract
The structures of crystalline hydrates of calix[4]arene-para-sulfonic acid with n (n = 6–16) water molecules and the activation barriers to surface proton migration were calculated within the framework of the density functional theory (DFT) using the PBE gradient-corrected functional, the "hard" basis set of projector-augmented waves (PAW), a corresponding pseudopotential, periodic boundary conditions, and the VASP program package. The energies of formation of crystalline hydrates from calix[4]arene-para-sulfonic acid and n water molecules calculated per water molecule are in the range of 0.4–0.9 eV and depend on n. The adsorption energy of water on the surface is in the range of 0.5–0.7 eV. The activation barriers to proton transfer across the surface calculated for the most stable crystal (n = 8) are close to experimental data and depend on the number of superstoihiometric water molecules, being equal to ~0.2 eV provided three superstoihiometric water molecules per surface SO3H group.
About the authors
T. S. Zyubina
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
Russian Federation, 1 prosp. Akad. Semenova, Moscow Region, 142432 Chernogolovka
L. V. Shmygleva
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
Russian Federation, 1 prosp. Akad. Semenova, Moscow Region, 142432 Chernogolovka
R. V. Pisarev
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
Russian Federation, 1 prosp. Akad. Semenova, Moscow Region, 142432 Chernogolovka
A. S. Zyubin
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Author for correspondence.
Email: zyubin@icp.ac.ru
Russian Federation, 1 prosp. Akad. Semenova, Moscow Region, 142432 Chernogolovka
A. V. Pisareva
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
Russian Federation, 1 prosp. Akad. Semenova, Moscow Region, 142432 Chernogolovka
Yu. A. Dobrovolsky
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
Russian Federation, 1 prosp. Akad. Semenova, Moscow Region, 142432 Chernogolovka
V. M. Volokhov
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
Russian Federation, 1 prosp. Akad. Semenova, Moscow Region, 142432 Chernogolovka